Jump to main content
Jump to site search
PLANNED MAINTENANCE Close the message box

Scheduled maintenance work on Wednesday 22nd May 2019 from 11:00 AM to 1:00 PM (GMT).

During this time our website performance may be temporarily affected. We apologise for any inconvenience this might cause and thank you for your patience.

Issue 19, 2018
Previous Article Next Article

Aromaticity of acenes: the model of migrating π-circuits

Author affiliations


In this work we extend the concept of migrating Clar's sextets to explain local aromaticity trends in linear acenes predicted by theoretical calculations and experimental data. To assess the link between resonance and reactivity and to rationalize the constant-height AFM image of pentacene we used the electron density of delocalized bonds and other functions of the one-electron density from conceptual density functional theory. The presented results provide evidence for migration of Clar's π-sextets and larger circuits in these systems, and clearly show that the link between the theoretical concept of aromaticity and the real electronic structure entails the separation of intra- and inter-ring resonance effects, which in the case of [n]acenes (n = 3, 4, 5) comes down to solving a system of simple linear equations.

Graphical abstract: Aromaticity of acenes: the model of migrating π-circuits

Back to tab navigation

Publication details

The article was received on 16 Feb 2018, accepted on 25 Apr 2018 and first published on 27 Apr 2018

Article type: Paper
DOI: 10.1039/C8CP01108G
Phys. Chem. Chem. Phys., 2018,20, 13430-13436

  •   Request permissions

    Aromaticity of acenes: the model of migrating π-circuits

    D. W. Szczepanik, M. Solà, T. M. Krygowski, H. Szatylowicz, M. Andrzejak, B. Pawełek, J. Dominikowska, M. Kukułka and K. Dyduch, Phys. Chem. Chem. Phys., 2018, 20, 13430
    DOI: 10.1039/C8CP01108G

Search articles by author